Chemical Components in the PDB

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ABN : Summary

Code

ABN

One-letter code

X

Molecule name

BENZYLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-phenylmethanamine
OpenEye OEToolkits 1.5.0 phenylmethanamine

Formula

C7 H9 N

Formal charge

0

Molecular weight

107.153 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 NCc1ccccc1
SMILES CACTVS 3.341 NCc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CN
Canonical SMILES CACTVS 3.341 NCc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CN

IUPAC InChI

InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2

IUPAC InChI key

WGQKYBSKWIADBV-UHFFFAOYSA-N

Is part of

VR4
ABN

wwPDB Information

Atom count

17 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned